Materials Data on Cu8O by Materials Project

Abstract

Cu8O crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a single-bond geometry to six Cu and one O atom. There are a spread of Cu–Cu bond distances ranging from 2.66–2.74 Å. The Cu–O bond length is 1.85 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with four equivalent CuCu12 cuboctahedra, corners with two equivalent OCu4 tetrahedra, edges with twelve CuCu12 cuboctahedra, edges with two equivalent OCu4 tetrahedra, and faces with eight CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.79 Å. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with twelve equivalent CuCu12 cuboctahedra, edges with twelve CuCu12 cuboctahedra, edges with three equivalent OCu4 tetrahedra, and faces with six CuCu12 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.84 Å. In the fourth Cu site, Cu is bonded in a single-bond geometry to six Cu and one O atom. The Cu–O bond length is 1.90 Å. O is bonded to four Cu atoms to form OCu4 tetrahedra that share corners with four equivalent CuCu12 cuboctahedra and edges with ten CuCu12 cuboctahedra.